AMBER Archive (2006)

Subject: AMBER: Compilers and libraries for AMBER in HPC!

From: Pradipta Bandyopadhyay (pradipta_at_iitg.ernet.in)
Date: Sun May 14 2006 - 08:25:07 CDT

Hello,

 My institute is planning to buy one high-perfornace-computer with
multiple nodes (at this moment we don't know what will be coming).
However, we need to give the requirement for compilers/libraries for
running AMBER.

We have AMBER 8 now - may get AMBER 9 afterwards. I can think of the
following things:

 C,C++, fortran 90 compilers are must (also for intel compilers, 'mkl' is
preferred). Also, we need MPICH.

Can anyone help me if I need any other special library for better
performance (for both AMBER 8 and AMBER 9), which may not come as default?

Also is any specific hardware component recommended for optimal performance?

I understand that the answers may depend on the OS and the system- but any
general suggestion would be very helpful.

 thanks,

  Pradipta

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